The group has access to computer clusters at the Scientific Computational Centre of the Universidad Autónoma de Madrid (UAM). It also has potential access to the most powerful High Performance Computing (HCP) facilities in Europe, though the Spanish Supercomputing Network (RES), the Partnership for Advance Computing in the European Union (PRACE) and the HPC-Europa3 Network.

It also has ties with the Chemistry Department of UAM, which delivers the PhD degree in Theoretical Chemistry and Computational Modelling (TCCM).

The group has running collaborations with top laboratories at national, European an International level, most of them established through the coordination or participation in scientific networks or educational projects, as the COST Action XLIC, the TCCM Eramus+ Master, the Joint Doctorate TCCM-JD or the MSCA ITN MEDEA. Through the participation in this networks, the group has acquired a good connection with private companies and has collaborated with some specialized partners in the development of software and computing tools such as Maxeller, Quantemol Ltd, SCM, Simune Atomistics or Fujitsu, and participated in research projects involving computational modelling in collaboration with companies.